mosdef-hub/foyer
A package for atom-typing as well as applying and disseminating forcefields
PythonMIT
Pinned issues
Issues
- 1
Allowing automated atom typing for larger system(>=100 molecules) upon providing the exact coeff. for each atom,bond,angle,dihedral,impropers,etc. for it's smaller individual component( 1 molecule) .data file
#569 opened by amannsonii3 - 0
Add ruff to pre-commit
#572 opened by chrisjonesBSU - 0
Foyer 2.0 Release Discussion
#570 opened by CalCraven - 1
Missing atom types opls_798 <--> opls_899
#568 opened by iGulitch - 4
Quickstart example fails
#565 opened by iGulitch - 2
Support for LAMMPS, NAMD, etc.?
#567 opened by iGulitch - 4
- 7
Improper dihedral coefficients in oplsaa.xml
#509 opened by HUANGZR86 - 0
Only create connections if connection type exist while parameterizing `gmso.Topology`
#459 opened by umesh-timalsina - 1
- 2
Question on Retaining Manual Atomtype Modifications Post apply Method in Foyer
#555 opened by mattiafelice-palermo - 1
Parametrized structure has non-zero charge.
#501 opened by thangckt - 1
Failed Docker build
#540 opened by daico007 - 0
Failing CI tests on main
#550 opened by daico007 - 9
Error when foyer is imported
#543 opened by qqlovekerry - 1
Getting an error when using Porebuilder and foyer/mbuild, maybe in the box vectors.
#497 opened by bc118 - 0
Update Github action
#538 opened by daico007 - 4
- 0
- 0
- 1
- 13
Dihedrals not found
#516 opened by kierannp - 1
Type error
#458 opened by dyukovsm - 1
Windows built is failing
#500 opened by daico007 - 3
Atom typing triangular water fails
#505 opened by GregorySchwing - 0
ParmEd residue matching assumes ordered residues
#504 opened by CalCraven - 1
Edge case when scaling factors are 0
#495 opened by daico007 - 1
- 0
- 0
Add more precision to the standard XMLs
#490 opened by bc118 - 3
Add fixed bonds and angles variable/info to xml files, and LJ/could short-range cutoffs?
#446 opened by bc118 - 3
Support for OpenMM
#483 opened by InnocentBug - 1
Broken links in README
#482 opened by InnocentBug - 1
foyer.general_forcefield.Forcefield apply method results in improper parameter definition for lj epsilon
#479 opened by CalCraven - 1
`Forcefield.get_parameters` returns empty lists for periodic torsions in the GAFF Forcefield
#470 opened by umesh-timalsina - 3
Possible 4-5 sig fig rounding error in foyer XML to structure.bonds.k or structure.angles.k.
#448 opened by bc118 - 0
`foyer.forcefield.apply` does not carry over atomic_number information from the input structure
#466 opened by jennyfothergill - 0
Need to update miniconda docker image version
#453 opened by justinGilmer - 2
xml_writer.py usage
#464 opened by chemistry2010 - 1
Use masses defined in the forcefield XMLs instead of common elemental mass for atomistic systems
#426 opened by justinGilmer - 1
The definition of `opls_154` (oxygen in an alcohol) is not specific enough and will also match oxygen in water
#438 opened by justinGilmer - 2
Changing how foyer handle `combining_rules` when loading in multiple forcefield
#441 opened by daico007 - 1
Combining two forcefield XML files creates error
#440 opened by mphoward - 12
OPLS molecule net charge
#430 opened by mphoward - 6
Ambiguous SMARTS string for OPLS methoxy carbon?
#427 opened by mphoward - 1
Add combination rule as a force field property
#432 opened by mattwthompson - 3
Sigma parameters in 1-4 scaling factors are always computing using Lorentz-Berthlot mixing rules
#431 opened by mattwthompson - 1
Metadata parsing issues
#434 opened by mattwthompson - 0
- 1
Foyer fails on Python 3.9 due to networkx error
#414 opened by rsdefever